1'-(2-methoxyethyl)-2,3,5,6-tetrahydro-1'H-spiro[pyran-4,4'-pyrrolo[2',3':4,5]pyrano[2,3-c]pyridine]-2'-carboxamide

ID: ALA4792156

Chembl Id: CHEMBL4792156

PubChem CID: 137502597

Max Phase: Preclinical

Molecular Formula: C18H21N3O4

Molecular Weight: 343.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCn1c(C(N)=O)cc2c1-c1ccncc1OC21CCOCC1

Standard InChI:  InChI=1S/C18H21N3O4/c1-23-9-6-21-14(17(19)22)10-13-16(21)12-2-5-20-11-15(12)25-18(13)3-7-24-8-4-18/h2,5,10-11H,3-4,6-9H2,1H3,(H2,19,22)

Standard InChI Key:  IQJKHKMDUAVVBY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4792156

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 343.38

Molecular Weight (Monoisotopic): 343.1532

AlogP: 1.69

#Rotatable Bonds: 4

Polar Surface Area: 88.60

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.91

CX LogP: -0.17

CX LogD: -0.17

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.91

Np Likeness Score: -0.59

References

1.  (2018)  Condensed tricyclic compounds as protein kinase inhibitors, 

Source

Source(1):

• Patent Bioactivity Data